1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

C18H14F3N5O2S — CID 172542157

IUPAC1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESCn1cc2cc(-c3ncc4cc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H14F3N5O2S/c1-26-8-11-2-9(6-23-15(11)25-26)14-22-7-10-3-13(29-16(10)24-14)17(27)4-12(5-17)28-18(19,20)21/h2-3,6-8,12,27H,4-5H2,1H3
InChIKeyXUAIROQXLAKNQJ-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.53
Rot. Bonds3

About 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (PubChem CID 172542157) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
PubChem CID172542157
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESCn1cc2cc(-c3ncc4cc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H14F3N5O2S/c1-26-8-11-2-9(6-23-15(11)25-26)14-22-7-10-3-13(29-16(10)24-14)17(27)4-12(5-17)28-18(19,20)21/h2-3,6-8,12,27H,4-5H2,1H3
InChIKeyXUAIROQXLAKNQJ-UHFFFAOYSA-N
XLogP3.53
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,3-dimethyl-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
CID 172542176
1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
CID 172542262
methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine
CID 172582355
3-methoxy-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542071
1-(2-pyridin-3-ylthieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542203
(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542122
1,1,1-trifluoro-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol
CID 172542139
deuterio-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542412
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)cyclobutyl]methanol
CID 172542089
2-(2-methoxycyclobutyl)-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine
CID 172582490
1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
CID 172582745
(2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol
CID 172542553

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The IUPAC name of 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (CID 172542157) is 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.
What is the SMILES notation for 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The canonical SMILES for 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is Cn1cc2cc(-c3ncc4cc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc2n1.
What is the InChIKey of 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The InChIKey is XUAIROQXLAKNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-26-8-11-2-9(6-23-15(11)25-26)14-22-7-10-3-13(29-16(10)24-14)17(27)4-12(5-17)28-18(19,20)21/h2-3,6-8,12,27H,4-5H2,1H3.
What are the key properties of 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol has a molecular weight of 421.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is sourced from PubChem (CID 172542157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).